Compound Detail
CHEMBL4076158
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Basic Information
| ChEMBL ID | CHEMBL4076158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJGNJYVRHUYKQS-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
244.3
MW (Da)
3.48
ALogP
2
HBA
2
HBD
37.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.64 | 6.1767 | 230.0 | 3 |
| 5' exonuclease Apollo CHEMBL4105944 | IC50 | 3.83 | 3.83 | 149000.0 | 1 |
| DNA cross-link repair 1A protein CHEMBL4105903 | IC50 | 3.61 | 3.61 | 247000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 230.0 | nM | 6.64 | Inhibition of recombinant bacterial IMP-1 expressed in Escherichia coli BL21 (DE... | 29271657 |
| Unchecked | IC50 | = | 230.0 | nM | 6.64 | Inhibition of recombinant bacterial VIM-2 expressed in Escherichia coli BL21 (DE... | 29271657 |
| Unchecked | IC50 | = | 5590.0 | nM | 5.25 | Inhibition of recombinant bacterial NDM-1 expressed in Escherichia coli BL21 (DE... | 29271657 |
| 5' exonuclease Apollo | IC50 | = | 149000.0 | nM | 3.83 | Inhibition of human DCLRE1B | 29271657 |
| DNA cross-link repair 1A protein | IC50 | = | 247000.0 | nM | 3.61 | Inhibition of human DCLRE1A | 29271657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29271657 | 10.1021/acs.jmedchem.7b01728 | Unchecked | 5 |
| 29271657 | 10.1021/acs.jmedchem.7b01728 | DNA cross-link repair 1A protein | 1 |
| 29271657 | 10.1021/acs.jmedchem.7b01728 | 5' exonuclease Apollo | 1 |
| 29271657 | 10.1021/acs.jmedchem.7b01728 | No relevant target | 1 |
| 29271657 | 10.1021/acs.jmedchem.7b01728 | Liver | 1 |
| 29271657 | 10.1021/acs.jmedchem.7b01728 | Metallo-beta-lactamase type 2 | 1 |
Data from ChEMBL 36 via Core Engine